Dear ccp4bb,
In searching for a mr solution I ran both phaser and molrep, with both
programs finding nice solutions in P21212 (cell 81.083 104.435 109.732
90.00 90.00 90.00, resolution 2.65A). For various reasons I refined
the phaser and molrep solutions separately, and both behaved in exactly
the same way giving R=0.24, Rfree=0.28 after adding ligands, mutations
etc. Today I decided to compare the two models (which I figured were
exactly the same) however found that the asymmetric units did not
superimpose. Normally this is just a case of each mr program finding a
different asymmetric unit in the same cell, however this time there is a
distinct clash between the two solutions with about 50 atoms
overlapping. After playing around with various symmetry equivalents I
have found that the difference between the solutions is approximately a
30A translation along the x axis. As there is no signs of any twinning,
and both solutions behave in exactly the same way in refinement, is this
a case of phaser and molrep using different origins or is there
something more insidious going on?
Thanks for any advice,
Simon
